Details of the Drug

General Information of Drug (ID: DMW76V0)

Drug Name
Bisantrene
Synonyms
39C34M111K; 78186-34-2; 9,10-Anthracendicarbaldehyde bis(2-imidazolin-2-ylhydrazon); 9,10-Anthracenedicarboxaldehyde, bis((4,5-dihydro-1H-imidazol-2-yl)hydrazone)-; BISANTRENE HYDROCHLORIDE; BRN 0966309; Bisantrene; Bisantrene [INN]; Bisantreno; Bisantreno [INN-Spanish]; Bisantrenum; Bisantrenum [INN-Latin]; CHEMBL25336; CL 216942; N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazono)methyl]-9-anthryl]methyleneamino]-4,5-dihydro-1H-imidazol-2-amine; NSC 337766; UNII-39C34M111K
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 398.474
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C22H22N8
IUPAC Name
N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
Canonical SMILES
C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5
InChI
InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+
InChIKey
NJSMWLQOCQIOPE-OCHFTUDZSA-N
Cross-matching ID
PubChem CID
5351322
ChEBI ID
CHEMBL25336
CAS Number
78186-34-2
UNII
39C34M111K
DrugBank ID
DB17247
VARIDT ID
DR01305
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pharmacogenomic importance of ABCG2. Pharmacogenomics. 2008 Aug;9(8):1005-9.
2 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.